Leucine residues, order parameters

A comparison of experimental order parameters with those calculated from a molecular dynamics simulation has been made for 12 of the methyl groups of BPTI.430 The relative flexibility of the residues studied is well described by the simulation, although the theoretical order parameters indicate somewhat less motion than the experimental results. Similar conclusions have been reached in an analysis of the sidechain order parameters for the leucines in myoglobin calculated from a 300-ps simulation.190... 

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